2214
  DSViewer          3D                             0

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8480    2.6071   -0.0002 O   0  0  0  0  0  0  0  0  0  1
    1.5081    1.2343   -0.0004 O   0  0  0  0  0  0  0  0  0  2
    7.4628   -0.9785    0.0008 O   0  0  0  0  0  0  0  0  0  3
    5.1281   -0.8678    0.0004 C   0  0  0  0  0  0  0  0  0  4
    3.8628    1.2047   -0.0000 C   0  0  0  0  0  0  0  0  0  5
    5.1327    0.4638    0.0002 C   0  0  0  0  0  0  0  0  0  6
    3.8571   -1.5961    0.0002 C   0  0  0  0  0  0  0  0  0  7
    2.7100    0.5382   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    2.7063   -0.9264   -0.0000 C   0  0  0  0  0  0  0  0  0  9
    6.3937   -1.5987    0.0007 C   0  0  0  0  0  0  0  0  0 10
    6.3973   -3.1005    0.0008 C   0  0  0  0  0  0  0  0  0 11
    5.1806    3.1367   -0.0000 C   0  0  0  0  0  0  0  0  0 12
    6.0788    1.0050    0.0004 H   0  0  0  0  0  0  0  0  0 13
    3.8535   -2.6861    0.0003 H   0  0  0  0  0  0  0  0  0 14
    1.7607   -1.4685   -0.0001 H   0  0  0  0  0  0  0  0  0 15
    5.3707   -3.4668    0.0007 H   0  0  0  0  0  0  0  0  0 16
    6.9117   -3.4630    0.8908 H   0  0  0  0  0  0  0  0  0 17
    6.9120   -3.4632   -0.8889 H   0  0  0  0  0  0  0  0  0 18
    5.1393    4.2259   -0.0001 H   0  0  0  0  0  0  0  0  0 19
    5.7087    2.7936   -0.8898 H   0  0  0  0  0  0  0  0  0 20
    5.7084    2.7938    0.8900 H   0  0  0  0  0  0  0  0  0 21
    0.7563    0.5914   -0.0005 H   0  0  0  0  0  0  0  0  0 22
  1  5  1  0  0  0
  1 12  1  0  0  0
  2  8  1  0  0  0
  2 22  1  0  0  0
  3 10  2  0  0  0
  4  6  2  0  0  0
  4  7  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  2  0  0  0
  6 13  1  0  0  0
  7  9  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 17  1  0  0  0
 11 18  1  0  0  0
 12 19  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJjKGNRqAcSMkwBELuYeKzLDOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-3-methoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-3-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-3-methoxyphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxy-4-oxidanyl-phenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3-methoxy-phenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DFYRUELUNQRZTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
166.063

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O3

> <PUBCHEM_MOLECULAR_WEIGHT>
166.174

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=C(C=C1)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=C(C=C1)O)OC

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.063

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  6  8
4  7  8
5  6  8
5  8  8
7  9  8
8  9  8

$$$$
